N-methyl-5-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide

• ChemBase编号: 676804
• 分子式: C16H14N4O3S2
• 平均质量: 374.43736
• 单一同位素质量: 374.05073233
• SMILES: c1(n2c(nc(=O)c1)scc2)C(=O)N1Cc2c(sc(c2)C(=O)NC)CC1
• Canonical SMILES: CNC(=O)c1sc2c(c1)CN(CC2)C(=O)c1cc(=O)nc2n1ccs2
• InChI: InChI=1S/C16H14N4O3S2/c1-17-14(22)12-6-9-8-19(3-2-11(9)25-12)15(23)10-7-13(21)18-16-20(10)4-5-24-16/h4-7H,2-3,8H2,1H3,(H,17,22)
• InChIKey: AZNBNFGLBDPREA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-methyl-5-{7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-4H,5H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• IUPAC传统名: N-methyl-5-{7-oxo-[1,3]thiazolo[3,2-a]pyrimidine-5-carbonyl}-4H,6H,7H-thieno[3,2-c]pyridine-2-carboxamide
• 别名: N-methyl-5-[(7-oxo-7H-[1,3]thiazolo[3,2-a]pyrimidin-5-yl)carbonyl]-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide

理论计算性质

JChem

• Acid pKa: 13.784532
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 0.73654497
• LogD (pH = 7.4): 0.7365451
• Log P: 0.73654526
• 摩尔折射率: 97.6159 cm^3
• 极化性: 35.7701 Å^3
• 极化表面积: 82.08 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.29
• LOG S: -2.99
• 极化表面积: 83.78 Å^2
• 可自由旋转的化学键: 2